Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43010
Common Name:	Nicergoline
Systematic Name:	[(2S,4R,7R)-2-methoxy-6,11-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),9,12,14-tetraen-4-yl]methyl 5-bromopyridine-3-carboxylate
Synonyms:	[PubChem Synonyms]
Exact Mass:	483.1158 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C24H26BrN3O3
InChIKey:	YSEXMKHXIOCEJA-FVFQAYNVSA-N
ClassyFire superclass:	Organoheterocyclic compounds
ClassyFire class:	Quinolines and derivatives
ClassyFire subclass:	Indoloquinolines
ClassyFire direct parent:	Indoloquinolines
Massbank MS spectra:	View MS spectra
SMILES:	Cn1cc2C[C@@H]3[C@](C[C@H](CN3C)COC(=O)c3cc(cnc3)Br)(c3cccc1c23)OC
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	34040
HMDB ID:	HMDB0014837
Chemspider ID:	31373
EPA CompTox DB:	DTXCID50209960
Plant Metabolite Hub(Pmhub):	MS000010181

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.